6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one

C27H29NO2S — CID 11697718

IUPAC6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESCCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(C)c(C)c2C1=O
InChIInChI=1S/C27H29NO2S/c1-4-6-22-14-23-15-25(18(2)19(3)26(23)27(22)29)30-16-20-7-5-8-21(13-20)17-31-24-9-11-28-12-10-24/h5,7-13,15,22H,4,6,14,16-17H2,1-3H3
InChIKeyZLGWVGNNHFSKSO-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.72
Rot. Bonds8

About 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one

6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (PubChem CID 11697718) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
PubChem CID11697718
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one
SMILESCCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(C)c(C)c2C1=O
InChIInChI=1S/C27H29NO2S/c1-4-6-22-14-23-15-25(18(2)19(3)26(23)27(22)29)30-16-20-7-5-8-21(13-20)17-31-24-9-11-28-12-10-24/h5,7-13,15,22H,4,6,14,16-17H2,1-3H3
InChIKeyZLGWVGNNHFSKSO-UHFFFAOYSA-N
XLogP6.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

6,7-Dichloro-2-propyl-5-((3-((pyridin-4-ylthio)methyl)benzyl)oxy)-2,3-dihydro-1H-inden-1-one
CID 11213605
1-{2-Hydroxy-3-methyl-4-[3-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-phenyl}-3-methyl-butan-1-one
CID 11495483
1-{2-Hydroxy-3-methyl-4-[4-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-phenyl}-3-methyl-butan-1-one
CID 11510036
6,7-Dichloro-2-isopropyl-5-[3-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-indan-1-one
CID 11648510
6,7-Dichloro-2-cyclopentyl-5-[3-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-indan-1-one
CID 11663312
2-Cyclopentyl-6,7-dimethyl-5-[3-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-indan-1-one
CID 44390403
6-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202175
1-{4-Methoxy-3-[(2-pyridylthio)methyl]phenyl}ethan-1-one
CID 2803526
5-methoxy-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one
CID 10060824
(E)-1-[3-Methoxy-4-(pyridin-4-ylmethoxy)-phenyl]-3-(2-methoxy-5-thiophen-2-yl-phenyl)-propenone
CID 22025578
(E)-1-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]-3-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
CID 18171892
(8R,9S,13S,14S)-3-[7-(4-benzylsulfanylpyridin-1-ium-1-yl)heptoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one bromide
CID 44424937

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one (CID 11697718) is 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is CCCC1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(C)c(C)c2C1=O.
What is the InChIKey of 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
The InChIKey is ZLGWVGNNHFSKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-4-6-22-14-23-15-25(18(2)19(3)26(23)27(22)29)30-16-20-7-5-8-21(13-20)17-31-24-9-11-28-12-10-24/h5,7-13,15,22H,4,6,14,16-17H2,1-3H3.
What are the key properties of 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one?
6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one has a molecular weight of 431.60 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-propyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 11697718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).